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Research Abstracts Online
January 2010 - March 2011

Main TOC

Mayo Clinic College of Medicine
Department of Molecular Pharmacology and Experimental Therapeutics

PI: Yuan-Ping Pang, Associate Fellow

Structure-Based Drug Design

This project’s goal is to develop and apply new computational methods for structure-based drug design. Previous studies have culminated in the cationic dummy atom approach for molecular dynamics simulations of metalloproteins such as the zinc endopeptidase of botulinum neurotoxin serotype A and the multiple molecular dynamics simulation method for prediction of protein structures as drug targets from genetic sequences and for prediction of synthetically-accessible drug candidates. The researchers are currently testing the practicality of their new methods in identification and optimization of small-molecule reactivators of human acetylcholinesterase and small-molecule inhibitors of the zinc endopeptidase of botulinum neurotoxin serotype A, insect acetylcholinesterases, and ribosome inactivating proteins. Successful completion of these projects will lead to new methods for just-in-time drug discovery and ultimately result in therapeutics for treating cancers, infectious diseases, and other medical problems.

Group Members

Jameson L. Dahlin, Graduate Student
James R. Thompson, Faculty Collaborator